1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C20H31N4O3S+ — CID 9410063

IUPAC1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C20H30N4O3S/c1-15(22-23-20(28)21-13-18-4-3-9-27-18)16-5-6-19(25-2)17(12-16)14-24-7-10-26-11-8-24/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H2,21,23,28)/p+1/b22-15-/t18-/m0/s1
InChIKeyHABBUCUMPXBLEG-CEZZIEKDSA-O
MW407.56 g/mol
LogP0.48
Rot. Bonds7

About 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410063) has the molecular formula C20H31N4O3S+ and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9410063
Molecular FormulaC20H31N4O3S+
Molecular Weight407.56 g/mol
Exact Mass407.21
IUPAC Name1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1C[NH+]1CCOCC1
InChIInChI=1S/C20H30N4O3S/c1-15(22-23-20(28)21-13-18-4-3-9-27-18)16-5-6-19(25-2)17(12-16)14-24-7-10-26-11-8-24/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H2,21,23,28)/p+1/b22-15-/t18-/m0/s1
InChIKeyHABBUCUMPXBLEG-CEZZIEKDSA-O
XLogP0.48
TPSA68.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-1-[4-methoxy-3-(pyrimidin-2-ylsulfanylmethyl)phenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 41294285
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]urea
CID 9017280
1-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8826433
1-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylidenehydrazine
CID 7441652
N-(furan-2-ylmethyl)-N'-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352942
1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9257630
N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]thiophene-2-carboxamide
CID 9176517
2-(2,5-dimethylphenoxy)-N-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]acetamide
CID 9316017

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9410063) is 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is COc1ccc(/C(C)=N\NC(=S)NC[C@@H]2CCCO2)cc1C[NH+]1CCOCC1.
What is the InChIKey of 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HABBUCUMPXBLEG-CEZZIEKDSA-O. The full InChI is InChI=1S/C20H30N4O3S/c1-15(22-23-20(28)21-13-18-4-3-9-27-18)16-5-6-19(25-2)17(12-16)14-24-7-10-26-11-8-24/h5-6,12,18H,3-4,7-11,13-14H2,1-2H3,(H2,21,23,28)/p+1/b22-15-/t18-/m0/s1.
What are the key properties of 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 407.56 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).